[4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene

C18H25N4S+ — CID 121366193

IUPAC[4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene
SMILESCC[n+]1cc(C)sc1/N=N/c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C18H25N4S/c1-3-21-14-15(2)23-18(21)20-19-16-8-10-17(11-9-16)22-12-6-4-5-7-13-22/h8-11,14H,3-7,12-13H2,1-2H3/q+1
InChIKeyLWFFIVJNGKYYNQ-UHFFFAOYSA-N
MW329.49 g/mol
LogP5.16
Rot. Bonds4

About [4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene

[4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene (PubChem CID 121366193) has the molecular formula C18H25N4S+ and a molecular weight of 329.49 g/mol. Its IUPAC name is [4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene.

Molecular Properties

Compound Name[4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene
PubChem CID121366193
Molecular FormulaC18H25N4S+
Molecular Weight329.49 g/mol
Exact Mass329.18
IUPAC Name[4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene
SMILESCC[n+]1cc(C)sc1/N=N/c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C18H25N4S/c1-3-21-14-15(2)23-18(21)20-19-16-8-10-17(11-9-16)22-12-6-4-5-7-13-22/h8-11,14H,3-7,12-13H2,1-2H3/q+1
InChIKeyLWFFIVJNGKYYNQ-UHFFFAOYSA-N
XLogP5.16
TPSA31.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene?
The IUPAC name of [4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene (CID 121366193) is [4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene.
What is the SMILES notation for [4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene?
The canonical SMILES for [4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene is CC[n+]1cc(C)sc1/N=N/c1ccc(N2CCCCCC2)cc1.
What is the InChIKey of [4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene?
The InChIKey is LWFFIVJNGKYYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N4S/c1-3-21-14-15(2)23-18(21)20-19-16-8-10-17(11-9-16)22-12-6-4-5-7-13-22/h8-11,14H,3-7,12-13H2,1-2H3/q+1.
What are the key properties of [4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene?
[4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene has a molecular weight of 329.49 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)phenyl]-(3-ethyl-5-methyl-1,3-thiazol-3-ium-2-yl)diazene is sourced from PubChem (CID 121366193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).